3-Hexyltrifluoroacetate
Basic information
- CAS
761-34-2- Standard SMILES
CCCC(CC)OC(=O)C(F)(F)F- InChIKey
TXLRKFWFZMQEOY-UHFFFAOYSA-N- Molecular formula
- C8H13F3O2
- Average molar mass
- 198.18 g/mol
- Monoisotopic mass
- 198.08676414
Names & identifiers
- Preferred name
- 3-Hexyltrifluoroacetate
- IUPAC
- hexan-3-yl 2,2,2-trifluoroacetate
- English name
- Acetic acid, 2,2,2-trifluoro-, 1-ethylbutyl ester
- Molecular formula
- C8H13F3O2
- Molecular weight
- 198.18
Names & synonyms
3-Hexyltrifluoroacetatehexan-3-yl 2,2,2-trifluoroacetate761-34-2Hexan-3-yl trifluoroacetate3-hexyl trifluoroacetateDTXSID80997464TXLRKFWFZMQEOY-UHFFFAOYSA-NAcetic acid, 2,2,2-trifluoro-, 1-ethylbutyl ester
Database identifiers
- CAS
761-34-2- PubChem CID
- 136576
- DTXSID
DTXSID80997464
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 152.9 · 152.9±35.0 °C(Predicted)
- Density
- 1.095 · 1.095±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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